1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C16H21ClN4S — CID 111673688

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NCC(C)Cc1cccs1
InChIInChI=1S/C16H21ClN4S/c1-12(8-14-4-3-7-22-14)9-20-16(18-2)21-11-13-5-6-15(17)19-10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,20,21)
InChIKeyKRZHWXRVFDIYRJ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.34
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673688) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673688
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NCC(C)Cc1cccs1
InChIInChI=1S/C16H21ClN4S/c1-12(8-14-4-3-7-22-14)9-20-16(18-2)21-11-13-5-6-15(17)19-10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,20,21)
InChIKeyKRZHWXRVFDIYRJ-UHFFFAOYSA-N
XLogP3.34
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673387
methyl N-[4-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111673932
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111673052
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673272
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674087
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-(6-chloro-3-pyridinyl)-N-(2-methyl-3-thiophen-2-ylpropyl)methanesulfonamide
CID 71997362
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673987
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673688) is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCc1ccc(Cl)nc1)NCC(C)Cc1cccs1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is KRZHWXRVFDIYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-12(8-14-4-3-7-22-14)9-20-16(18-2)21-11-13-5-6-15(17)19-10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 336.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).